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correct fix ttm/mod example input

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This commit is contained in:
Axel Kohlmeyer
2024-04-15 01:45:05 -04:00
parent 962219a446
commit a9b9f7f2c7
3 changed files with 45 additions and 44 deletions
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4
examples/ttm/Si.ttm_mod
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@ -17,9 +17,9 @@ rho_e, electrons/volume units
D_e, length^2/time units
20000
gamma_p, mass/time units
39.235
gamma_s, mass/time units
24.443
gamma_s, mass/time units
39.235
v_0, length/time units
79.76
I_0, energy/(time*length^2) units

43
examples/ttm/log.18May23.ttm.mod.g++.1 → examples/ttm/log.15Apr24.ttm.mod.g++.1
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@ -1,4 +1,5 @@
LAMMPS (28 Mar 2023 - Development)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
boundary p p p
@ -13,7 +14,7 @@ mass 1 28.0855
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
create_atoms CPU = 0.002 seconds
create_atoms CPU = 0.001 seconds
pair_style sw
pair_coeff * * Si.sw Si
@ -79,30 +80,30 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes
Step Temp TotEng f_twotemp[1] f_twotemp[2]
0 0 -34692.79996100604 -52.79390940511979 0
100 2.004897156140836 -34690.27961013186 -55.3499730543189 0.01301140393178352
200 2.837118035232607 -34687.74741132015 -57.93445748841876 0.02696025968760173
300 4.263087164947482 -34684.98084093686 -60.75945453846793 0.02175636603841567
400 5.568003854939066 -34682.25271040963 -63.56896518300499 0.03000618483472749
500 6.225602451570786 -34679.49948952029 -66.40897551884574 0.02768827702656703
600 7.608847536264781 -34676.69728436362 -69.32060611557282 0.05579466731854091
700 9.049471241531297 -34674.00093206036 -72.10055094219462 0.004335980559879032
800 9.826796099683211 -34671.27720242751 -74.95010610862134 0.02371649678091515
900 11.8609224958918 -34668.35091308811 -77.98544170794545 0.004658649791374908
1000 13.88037467640968 -34665.35025858006 -81.16445160194111 0.07684078334464743
Loop time of 2.48942 on 1 procs for 1000 steps with 8000 atoms
100 1.255921182965094 -34691.22889627319 -54.38067722556279 0.004868249873095404
200 1.858362347834853 -34689.5405389424 -56.09419523244324 0.01649190747838086
300 2.581575104085017 -34687.9650112138 -57.69350558275053 0.01683584513983131
400 3.47533128765632 -34686.2796683925 -59.40465113478642 0.005727647825729662
500 4.080137293185865 -34684.25857873315 -61.46449138661911 0.005828121949923951
600 4.816104423494803 -34682.51412688349 -63.25804498666959 0.02397283419020746
700 5.937291156573137 -34680.64941595491 -65.17152689673857 0.02604017750117964
800 6.487028971399661 -34678.87151939966 -66.99420300650799 0.009720189851817886
900 7.461479797687167 -34677.29259652842 -68.63442522233655 0.02576822683306545
1000 8.696444335455215 -34675.39247806347 -70.59264558122587 0.0147252863003017
Loop time of 5.11497 on 1 procs for 1000 steps with 8000 atoms
Performance: 3.471 ns/day, 6.915 hours/ns, 401.700 timesteps/s, 3.214 Matom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.689 ns/day, 14.208 hours/ns, 195.505 timesteps/s, 1.564 Matom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.126 | 2.126 | 2.126 | 0.0 | 85.40
Pair | 4.3498 | 4.3498 | 4.3498 | 0.0 | 85.04
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 0.65
Output | 0.0013116 | 0.0013116 | 0.0013116 | 0.0 | 0.05
Modify | 0.33864 | 0.33864 | 0.33864 | 0.0 | 13.60
Other | | 0.007318 | | | 0.29
Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 0.74
Output | 0.0025641 | 0.0025641 | 0.0025641 | 0.0 | 0.05
Modify | 0.71279 | 0.71279 | 0.71279 | 0.0 | 13.94
Other | | 0.01179 | | | 0.23
Nlocal: 8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -117,4 +118,4 @@ Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:05

42
examples/ttm/log.18May23.ttm.mod.g++.4 → examples/ttm/log.15Apr24.ttm.mod.g++.4
View File

@ -1,5 +1,5 @@
LAMMPS (28 Mar 2023 - Development)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531)
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
boundary p p p
@ -14,7 +14,7 @@ mass 1 28.0855
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
create_atoms CPU = 0.001 seconds
create_atoms CPU = 0.002 seconds
pair_style sw
pair_coeff * * Si.sw Si
@ -80,30 +80,30 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes
Step Temp TotEng f_twotemp[1] f_twotemp[2]
0 0 -34692.79996100361 -52.79390940511979 0
100 1.852689977101411 -34690.49204900486 -55.14271612882064 0.02726188676577098
200 2.735750477179192 -34688.11139028054 -57.57110998717798 0.03387986355513584
300 3.931848271449558 -34685.54667417785 -60.18684521127231 0.02261256315262403
400 5.462009198576365 -34682.74455105668 -63.05420336037233 0.002402241637719578
500 6.267811692893873 -34679.96493887379 -65.93304222280051 0.02448378880218699
600 7.21148216150661 -34677.41455784726 -68.58391420045926 0.04114045759945374
700 8.84660534187052 -34674.40610468235 -71.68798344296859 0.02372984027434538
800 10.1748456457686 -34671.08749605772 -75.11943618276216 0.007538225788030307
900 11.27479036162859 -34668.4118066423 -77.92921692176756 0.02537529314475071
1000 13.26881394868076 -34665.56617589539 -80.91544540266317 0.03112665440209921
Loop time of 0.995347 on 4 procs for 1000 steps with 8000 atoms
100 1.20337355884597 -34691.30677367127 -54.30747356568817 0.01557346850238741
200 1.709631732825883 -34689.83859944795 -55.7982356998371 0.02508386983502213
300 2.488524478071323 -34688.26307995134 -57.3977272154369 0.02664346353990833
400 3.38535890366476 -34686.51395648598 -59.17547816947624 0.02164200191836632
500 3.838163353802383 -34684.79466673204 -60.92228950760077 0.005860499116196545
600 4.675913079756001 -34683.03448988724 -62.72423959707044 0.0106700119158327
700 5.637185532827328 -34681.25888274477 -64.5491928842093 0.01568536325219336
800 6.316986413957468 -34679.29231578312 -66.57005328290739 0.02035373879569394
900 7.211479047111087 -34677.61236020172 -68.30976417874265 0.03239086895076279
1000 8.431725106300505 -34675.81097854214 -70.161139196977 0.01219385884660358
Loop time of 1.73439 on 4 procs for 1000 steps with 8000 atoms
Performance: 8.680 ns/day, 2.765 hours/ns, 1004.675 timesteps/s, 8.037 Matom-step/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 4.982 ns/day, 4.818 hours/ns, 576.572 timesteps/s, 4.613 Matom-step/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.65351 | 0.6616 | 0.66783 | 0.8 | 66.47
Pair | 1.127 | 1.1392 | 1.1511 | 1.0 | 65.68
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.041606 | 0.048314 | 0.056589 | 2.9 | 4.85
Output | 0.0014609 | 0.0014742 | 0.0014968 | 0.0 | 0.15
Modify | 0.27934 | 0.28016 | 0.28089 | 0.1 | 28.15
Other | | 0.003798 | | | 0.38
Comm | 0.068488 | 0.082304 | 0.094797 | 4.1 | 4.75
Output | 0.0024745 | 0.0025221 | 0.0025705 | 0.1 | 0.15
Modify | 0.50194 | 0.50329 | 0.50522 | 0.2 | 29.02
Other | | 0.007117 | | | 0.41
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 4 0 0 0 0 0 0 0 0 0